N-methyl[(2,2,2-trifluoroethyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

• ChemBase编号: 235457
• 分子式: C5H8F6N2O3S2
• 平均质量: 322.2490392
• 单一同位素质量: 321.98805345
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(CSC(=N)NC)(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.CNC(=N)SCC(F)(F)F
• InChI: InChI=1S/C4H7F3N2S.CHF3O3S/c1-9-3(8)10-2-4(5,6)7;2-1(3,4)8(5,6)7/h2H2,1H3,(H2,8,9);(H,5,6,7)
• InChIKey: ZBRXIFLTZJXACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl[(2,2,2-trifluoroethyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid
• IUPAC传统名: N-methyl(2,2,2-trifluoroethyl)sulfanylmethanimidamide; trifluoromethanesulfonic acid
• 别名: N-methyl[(2,2,2-trifluoroethyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

登记号

• MDL号: MFCD22056423
• PubChem SID: 164291367
• PubChem CID: 71755518

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0466146
• LogD (pH = 7.4): -0.99348116
• Log P: 1.3681226
• 摩尔折射率: 45.104 cm^3
• 极化性: 12.612889 Å^3
• 极化表面积: 35.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 52 - 54°C
• 疏水性(logP): 0.525

产品相关信息

• 纯度: 95%